Resonant Ionic, Covalent Bond, and Steric Characteristics Present in 1 Σ u + States of Li 2 .

Michiko Ahn Furudate Denis Hagebaum-ReignierJin-Tae KimGwang-Hi Jeung

Published in: Molecules (Basel, Switzerland) (2022)

The molecular bonding in the excited states of the alkali dimers involves the resonant ionic, covalent bond and steric interactions. We show here the case of the 1 Σ u + states of Li 2 by ab initio calculation. These interactions as functions of the internuclear distance lead to complex potential energy curves, providing an important application for high resolution laser spectroscopy. The spectroscopic constants for the 4 and 5 1 Σ u + states are obtained for the first time.

Keyphrases

high resolution
solid state
energy transfer
ionic liquid
single molecule
molecular docking
mass spectrometry
ion batteries
risk assessment